[2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C28H18F3N3O4 — CID 126401597

About [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126401597) has the molecular formula C28H18F3N3O4 and a molecular weight of 517.46 g/mol. Its IUPAC name is [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 126401597
• Molecular Formula: C28H18F3N3O4
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.12
• IUPAC Name: [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1)c1ccco1
• InChI: InChI=1S/C28H18F3N3O4/c29-28(30,31)20-12-6-11-19-23(17-8-2-1-3-9-17)25(33-24(19)20)26(35)34-32-16-18-10-4-5-13-21(18)38-27(36)22-14-7-15-37-22/h1-16,33H,(H,34,35)
• InChIKey: FQLRWJMIOFDZRP-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126401597) is [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(C(F)(F)F)cccc2c1-c1ccccc1)c1ccco1.

What is the InChIKey of [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is FQLRWJMIOFDZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N3O4/c29-28(30,31)20-12-6-11-19-23(17-8-2-1-3-9-17)25(33-24(19)20)26(35)34-32-16-18-10-4-5-13-21(18)38-27(36)22-14-7-15-37-22/h1-16,33H,(H,34,35).

What are the key properties of [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?

[2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 517.46 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126401597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).